MMsINC Database Search


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MMsINC code: MMs02129477

Type: Neutral
Formula: C₁₀H₁₁NS₂

SMILES:

S1c2c(NC(=S)CC1C)cccc2

InChI:

InChI=1/C10H11NS2/c1-7-6-10(12)11-8-4-2-3-5-9(8)13-7/h2-5,7H,6H2,1H3,(H,11,12)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9073 kcal/mol

Physical Properties
Molecular Weight: 209.337 g/mol	logS: -4.2013	SlogP: 3.3102	Reactive groups: 0

Topological Properties
Globularity: 0.0939118	Sterimol/B1: 3.24608	Sterimol/B2: 3.28525	Sterimol/B3: 3.33077
Sterimol/B4: 5.5592	Sterimol/L: 11.1739

Surface and Volume Properties
Accessible surface: 383.996	Positive charged surface: 198.08	Negative charged surface: 185.917	Volume: 193.625
Hydrophobic surface: 252.26	Hydrophilic surface: 131.736

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.